N-[1-(2-methoxyphenyl)ethyl]-4-nitro-N-phenylbenzenesulfonamide

C21H20N2O5S — CID 42841873

IUPACN-[1-(2-methoxyphenyl)ethyl]-4-nitro-N-phenylbenzenesulfonamide
SMILESCOc1ccccc1C(C)N(c1ccccc1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H20N2O5S/c1-16(20-10-6-7-11-21(20)28-2)22(17-8-4-3-5-9-17)29(26,27)19-14-12-18(13-15-19)23(24)25/h3-16H,1-2H3
InChIKeySFSIVNWCSJESNN-UHFFFAOYSA-N
MW412.47 g/mol
LogP4.56
Rot. Bonds7

About N-[1-(2-methoxyphenyl)ethyl]-4-nitro-N-phenylbenzenesulfonamide

N-[1-(2-methoxyphenyl)ethyl]-4-nitro-N-phenylbenzenesulfonamide (PubChem CID 42841873) has the molecular formula C21H20N2O5S and a molecular weight of 412.47 g/mol. Its IUPAC name is N-[1-(2-methoxyphenyl)ethyl]-4-nitro-N-phenylbenzenesulfonamide.

Molecular Properties

Compound NameN-[1-(2-methoxyphenyl)ethyl]-4-nitro-N-phenylbenzenesulfonamide
PubChem CID42841873
Molecular FormulaC21H20N2O5S
Molecular Weight412.47 g/mol
Exact Mass412.11
IUPAC NameN-[1-(2-methoxyphenyl)ethyl]-4-nitro-N-phenylbenzenesulfonamide
SMILESCOc1ccccc1C(C)N(c1ccccc1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H20N2O5S/c1-16(20-10-6-7-11-21(20)28-2)22(17-8-4-3-5-9-17)29(26,27)19-14-12-18(13-15-19)23(24)25/h3-16H,1-2H3
InChIKeySFSIVNWCSJESNN-UHFFFAOYSA-N
XLogP4.56
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(1S)-1-(2-methoxyphenyl)ethyl]-N-(3-methylphenyl)-4-nitrobenzenesulfonamide
CID 93207489
N-(4-fluorophenyl)-N-[1-(2-methoxyphenyl)ethyl]benzenesulfonamide
CID 42841669
N-(3-fluorophenyl)-4-methoxy-N-[1-(2-methoxyphenyl)ethyl]benzenesulfonamide
CID 46022772
N-(3-chlorophenyl)-4-fluoro-N-[(1R)-1-(2-methoxyphenyl)ethyl]benzenesulfonamide
CID 93207265
N-(3,4-dimethoxyphenyl)-N-[(1S)-1-(3-methylphenyl)ethyl]-4-nitrobenzenesulfonamide
CID 93207373
N-[(1S)-1-(3-chlorophenyl)ethyl]-N-(3,4-dimethoxyphenyl)-4-nitrobenzenesulfonamide
CID 93207474
1-(2-methoxyphenyl)-N-methyl-N-[(4-nitrophenyl)methyl]ethanamine
CID 42957833
N-[(1R)-1-(3-methoxyphenyl)ethyl]-N-(3-methylphenyl)-4-nitrobenzenesulfonamide
CID 93207449
4-fluoro-N-[1-(2-fluorophenyl)ethyl]-N-(4-methoxyphenyl)benzenesulfonamide
CID 42841650
N-[1-(4-methylphenyl)ethyl]-3-nitro-N-phenylbenzenesulfonamide
CID 46152610
N-[1-(4-methoxyphenyl)ethyl]-4-methyl-N-phenylbenzenesulfonamide
CID 42841654
N-ethyl-4-nitro-N-phenylbenzenesulfonamide
CID 779735

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-methoxyphenyl)ethyl]-4-nitro-N-phenylbenzenesulfonamide?
The IUPAC name of N-[1-(2-methoxyphenyl)ethyl]-4-nitro-N-phenylbenzenesulfonamide (CID 42841873) is N-[1-(2-methoxyphenyl)ethyl]-4-nitro-N-phenylbenzenesulfonamide.
What is the SMILES notation for N-[1-(2-methoxyphenyl)ethyl]-4-nitro-N-phenylbenzenesulfonamide?
The canonical SMILES for N-[1-(2-methoxyphenyl)ethyl]-4-nitro-N-phenylbenzenesulfonamide is COc1ccccc1C(C)N(c1ccccc1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[1-(2-methoxyphenyl)ethyl]-4-nitro-N-phenylbenzenesulfonamide?
The InChIKey is SFSIVNWCSJESNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O5S/c1-16(20-10-6-7-11-21(20)28-2)22(17-8-4-3-5-9-17)29(26,27)19-14-12-18(13-15-19)23(24)25/h3-16H,1-2H3.
What are the key properties of N-[1-(2-methoxyphenyl)ethyl]-4-nitro-N-phenylbenzenesulfonamide?
N-[1-(2-methoxyphenyl)ethyl]-4-nitro-N-phenylbenzenesulfonamide has a molecular weight of 412.47 g/mol, XLogP of 4.56, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-methoxyphenyl)ethyl]-4-nitro-N-phenylbenzenesulfonamide is sourced from PubChem (CID 42841873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).